MMsINC Database Search


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MMsINC code: MMs00346125

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1CCCOC12c1c(N(Cc3ccc(OC)cc3)C2=O)cccc1

InChI:

InChI=1/C19H19NO4/c1-22-15-9-7-14(8-10-15)13-20-17-6-3-2-5-16(17)19(18(20)21)23-11-4-12-24-19/h2-3,5-10H,4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4146 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.11351	SlogP: 3.4096	Reactive groups: 0

Topological Properties
Globularity: 0.136033	Sterimol/B1: 2.50387	Sterimol/B2: 4.08332	Sterimol/B3: 5.63677
Sterimol/B4: 6.87548	Sterimol/L: 15.032

Surface and Volume Properties
Accessible surface: 555.502	Positive charged surface: 388.001	Negative charged surface: 167.501	Volume: 307.375
Hydrophobic surface: 504.951	Hydrophilic surface: 50.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.